(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane

C16H23N5OS — CID 95210209

IUPAC(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane
SMILESCn1cnnc1Sc1ccc(CN2CC[C@]3(CCCNC3)C2)o1
InChIInChI=1S/C16H23N5OS/c1-20-12-18-19-15(20)23-14-4-3-13(22-14)9-21-8-6-16(11-21)5-2-7-17-10-16/h3-4,12,17H,2,5-11H2,1H3/t16-/m0/s1
InChIKeyMSWODAPGDPCTJV-INIZCTEOSA-N
MW333.46 g/mol
LogP2.13
Rot. Bonds4

About (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane

(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane (PubChem CID 95210209) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane.

Molecular Properties

Compound Name(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane
PubChem CID95210209
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane
SMILESCn1cnnc1Sc1ccc(CN2CC[C@]3(CCCNC3)C2)o1
InChIInChI=1S/C16H23N5OS/c1-20-12-18-19-15(20)23-14-4-3-13(22-14)9-21-8-6-16(11-21)5-2-7-17-10-16/h3-4,12,17H,2,5-11H2,1H3/t16-/m0/s1
InChIKeyMSWODAPGDPCTJV-INIZCTEOSA-N
XLogP2.13
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane?
The IUPAC name of (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane (CID 95210209) is (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane.
What is the SMILES notation for (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane?
The canonical SMILES for (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane is Cn1cnnc1Sc1ccc(CN2CC[C@]3(CCCNC3)C2)o1.
What is the InChIKey of (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane?
The InChIKey is MSWODAPGDPCTJV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-20-12-18-19-15(20)23-14-4-3-13(22-14)9-21-8-6-16(11-21)5-2-7-17-10-16/h3-4,12,17H,2,5-11H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane?
(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane has a molecular weight of 333.46 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane is sourced from PubChem (CID 95210209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).